COMPUTATIONAL STUDY ON ALKALI AND ALKALINE EARTH METAL DECORATED B20 CLUSTER FOR HYDROGEN STORAGE APPLICATION

Abstract

The potential of B20 cluster decorated with alkali metals (AM = Li, Na, and K) and alkaline earth metals (AEM = Ca, Mg, and Be) to adsorb hydrogen molecules is investigated using density functional theory (DFT). The Bader’s topological parameters suggest the presence of non-bonded interaction between the bare structures and H2 molecules. Global reactivity descriptor values confirm that the structures remain stable even after the adsorption of H2 molecules. The results indicate that Na adorned B20 (B20Na2) can store up to 12H2 molecules, with a hydrogen storage capacity of 8.33 wt% and an average adsorption energy is 0.127 eV/H2. The findings suggest that B20 cluster decorated with AM and AEM have the ability to be a promising hydrogen storage material. Additionally, to gain insights into the adsorption and desorption behaviors of H2 molecules, ADMP molecular dynamics simulations methods were performed at room temperatures.